4-(Trifluoromethyl)nicotinonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03321 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H | |
| Note 1 | 13?14 | |
| Note 2 | contaminants aliphatic (3.54,3.63) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Trifluoromethyl)nicotinonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | |
|---|---|---|---|
| 13 | 7.981 | 5.735 | 0 |
| 14 | 0 | 9.034 | 0 |
| 15 | 0 | 0 | 9.151 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.97577 | 0.514478 | standard |
| 7.98538 | 0.514478 | standard |
| 9.02933 | 0.51496 | standard |
| 9.03883 | 0.514993 | standard |
| 9.15122 | 1.0 | standard |
| 7.90422 | 0.397349 | standard |
| 8.04728 | 0.513099 | standard |
| 8.96743 | 0.528657 | standard |
| 9.14975 | 1.0 | standard |
| 7.93073 | 0.456562 | standard |
| 8.02618 | 0.541591 | standard |
| 8.98856 | 0.551441 | standard |
| 9.08448 | 0.51284 | standard |
| 9.15111 | 1.0 | standard |
| 7.9436 | 0.475008 | standard |
| 8.01519 | 0.539969 | standard |
| 8.99953 | 0.546495 | standard |
| 9.0712 | 0.49835 | standard |
| 9.1512 | 1.0 | standard |
| 7.94786 | 0.480352 | standard |
| 8.01142 | 0.538325 | standard |
| 9.00319 | 0.54373 | standard |
| 9.0669 | 0.497091 | standard |
| 9.15121 | 1.0 | standard |
| 7.95122 | 0.484365 | standard |
| 8.00845 | 0.536682 | standard |
| 9.00626 | 0.541302 | standard |
| 9.06351 | 0.497015 | standard |
| 9.15121 | 1.0 | standard |
| 7.96607 | 0.500655 | standard |
| 7.99468 | 0.527011 | standard |
| 9.01992 | 0.528438 | standard |
| 9.04854 | 0.502997 | standard |
| 9.15122 | 1.0 | standard |
| 7.97092 | 0.514315 | standard |
| 7.99003 | 0.514315 | standard |
| 9.02458 | 0.515 | standard |
| 9.04369 | 0.515266 | standard |
| 9.15122 | 1.0 | standard |
| 7.9734 | 0.514647 | standard |
| 7.98765 | 0.514647 | standard |
| 9.02695 | 0.514848 | standard |
| 9.04131 | 0.51496 | standard |
| 9.15122 | 1.0 | standard |
| 7.97478 | 0.514531 | standard |
| 7.98627 | 0.514531 | standard |
| 9.02834 | 0.514793 | standard |
| 9.03982 | 0.51485 | standard |
| 9.15122 | 1.0 | standard |
| 7.97577 | 0.514478 | standard |
| 7.98538 | 0.514478 | standard |
| 9.02933 | 0.51496 | standard |
| 9.03883 | 0.514993 | standard |
| 9.15122 | 1.0 | standard |
| 7.97647 | 0.514554 | standard |
| 7.98468 | 0.514554 | standard |
| 9.03002 | 0.51504 | standard |
| 9.03814 | 0.515061 | standard |
| 9.15122 | 1.0 | standard |
| 7.97676 | 0.514737 | standard |
| 7.98439 | 0.514737 | standard |
| 9.03032 | 0.514857 | standard |
| 9.03794 | 0.514874 | standard |
| 9.15122 | 1.0 | standard |
| 7.97696 | 0.514426 | standard |
| 7.98419 | 0.514426 | standard |
| 9.03052 | 0.514926 | standard |
| 9.03765 | 0.51494 | standard |
| 9.15122 | 1.0 | standard |
| 7.97736 | 0.51439 | standard |
| 7.98379 | 0.51439 | standard |
| 9.03091 | 0.514916 | standard |
| 9.03725 | 0.514926 | standard |
| 9.15122 | 1.0 | standard |
| 7.97755 | 0.514662 | standard |
| 7.98359 | 0.514662 | standard |
| 9.03111 | 0.515218 | standard |
| 9.03705 | 0.515227 | standard |
| 9.15122 | 1.0 | standard |
| 7.97775 | 0.515146 | standard |
| 7.9834 | 0.515146 | standard |
| 9.03121 | 0.51471 | standard |
| 9.03695 | 0.514717 | standard |
| 9.15122 | 1.0 | standard |
| 7.97835 | 0.514413 | standard |
| 7.9828 | 0.514413 | standard |
| 9.0319 | 0.5151 | standard |
| 9.03626 | 0.515103 | standard |
| 9.15122 | 1.0 | standard |